N-[4-[(3-isocyanatophenyl)methyl]phenyl]ethenimine

C16H12N2O — CID 134484568

IUPACN-[4-[(3-isocyanatophenyl)methyl]phenyl]ethenimine
SMILESC=C=Nc1ccc(Cc2cccc(N=C=O)c2)cc1
InChIInChI=1S/C16H12N2O/c1-2-17-15-8-6-13(7-9-15)10-14-4-3-5-16(11-14)18-12-19/h3-9,11H,1,10H2
InChIKeySQXNJGBOJCXKMM-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.73
Rot. Bonds4

About N-[4-[(3-isocyanatophenyl)methyl]phenyl]ethenimine

N-[4-[(3-isocyanatophenyl)methyl]phenyl]ethenimine (PubChem CID 134484568) has the molecular formula C16H12N2O and a molecular weight of 248.28 g/mol. Its IUPAC name is N-[4-[(3-isocyanatophenyl)methyl]phenyl]ethenimine.

Molecular Properties

Compound NameN-[4-[(3-isocyanatophenyl)methyl]phenyl]ethenimine
PubChem CID134484568
Molecular FormulaC16H12N2O
Molecular Weight248.28 g/mol
Exact Mass248.09
IUPAC NameN-[4-[(3-isocyanatophenyl)methyl]phenyl]ethenimine
SMILESC=C=Nc1ccc(Cc2cccc(N=C=O)c2)cc1
InChIInChI=1S/C16H12N2O/c1-2-17-15-8-6-13(7-9-15)10-14-4-3-5-16(11-14)18-12-19/h3-9,11H,1,10H2
InChIKeySQXNJGBOJCXKMM-UHFFFAOYSA-N
XLogP3.73
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-isocyanatophenyl)methyl]phenyl]ethenimine?
The IUPAC name of N-[4-[(3-isocyanatophenyl)methyl]phenyl]ethenimine (CID 134484568) is N-[4-[(3-isocyanatophenyl)methyl]phenyl]ethenimine.
What is the SMILES notation for N-[4-[(3-isocyanatophenyl)methyl]phenyl]ethenimine?
The canonical SMILES for N-[4-[(3-isocyanatophenyl)methyl]phenyl]ethenimine is C=C=Nc1ccc(Cc2cccc(N=C=O)c2)cc1.
What is the InChIKey of N-[4-[(3-isocyanatophenyl)methyl]phenyl]ethenimine?
The InChIKey is SQXNJGBOJCXKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O/c1-2-17-15-8-6-13(7-9-15)10-14-4-3-5-16(11-14)18-12-19/h3-9,11H,1,10H2.
What are the key properties of N-[4-[(3-isocyanatophenyl)methyl]phenyl]ethenimine?
N-[4-[(3-isocyanatophenyl)methyl]phenyl]ethenimine has a molecular weight of 248.28 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-isocyanatophenyl)methyl]phenyl]ethenimine is sourced from PubChem (CID 134484568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).